Ni5(TeO6)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1046640 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ni5(TeO6)3

MP-ID

mp-1046640

Elements

Sites

Density

5.1727

g/cm³

Volume

619.10

Å³

Cell a

8.2455

Cell b

8.2455

Cell c

10.3150

α Angle

84.75

β Angle

84.75

γ Angle

62.61

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.11	7.3097	3.4	(1,0,0)
14.48	6.1163	14.7	(1,0,1)
15.27	5.8011	26.3	(1,0,-1)
17.29	5.1278	16.5	(0,0,2)
20.34	4.3666	1.6	(1,1,2)
20.59	4.3128	27.9	(1,0,2)
20.73	4.2844	14.7	(1,-1,0)
21.67	4.1003	100.0	(2,1,0)
21.72	4.0917	3.5	(1,0,-2)
22.49	3.9533	8.7	(1,-1,1)
22.56	3.9411	18.7	(1,1,-2)
22.58	3.9371	7.8	(2,1,1)
24.12	3.6895	12.1	(2,1,-1)
25.41	3.5053	18.6	(2,0,1)
25.43	3.5022	3.9	(2,2,0)
26.34	3.3835	1.9	(2,0,-1)
27.12	3.2878	1.7	(1,-1,2)
29.20	3.0582	6.5	(2,0,2)
29.30	3.0482	9.6	(2,2,2)
29.46	3.0323	1.9	(1,0,-3)
30.83	2.9006	36.4	(2,0,-2)
32.48	2.7564	9.0	(2,1,3)
33.47	2.6769	1.8	(3,1,1)
33.91	2.6439	4.7	(3,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.87536

eV/atom

Energy/atom

-5.77513

eV/atom

Energy above Hull

0.3079

eV/atom

Uncorrected Energy

-4.8109

eV/atom

Volume/atom

11.91

Å³

c/a Ratio

1.2510

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3765

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.692

Element Family

Metalloid-Nonmetal

Solute Fraction

0.308

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8208

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8241

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.972%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6752

smaller = more stable mixing

VEC

5.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7471

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.420

Family

O-rich Multi-Component

Matrix Element

O · 0.692

Related Tasks

Related computation task IDs (1)

aaacytrd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046640

Reference Citation

The crystal structure and related material properties of Ni5(TeO6)3 were obtained from the Materials Project database (MP-ID: mp-1046640, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ni5(TeO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24545796
_cell_length_b   8.24545796
_cell_length_c   10.31502373
_cell_angle_alpha   84.74621963
_cell_angle_beta   84.74621963
_cell_angle_gamma   62.61119055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni5(TeO6)3
_chemical_formula_sum   'Ni10 Te6 O36'
_cell_volume   619.09591532
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ni  Ni0  1  0.31442900  0.00140200  0.72397200  1.0
  Ni  Ni1  1  0.00140200  0.31442900  0.22397200  1.0
  Ni  Ni2  1  0.16569100  0.52014000  0.03687800  1.0
  Ni  Ni3  1  0.52014000  0.16569100  0.53687800  1.0
  Ni  Ni4  1  0.47986000  0.83430900  0.46312200  1.0
  Ni  Ni5  1  0.83142500  0.16857500  0.75000000  1.0
  Ni  Ni6  1  0.16857500  0.83142500  0.25000000  1.0
  Ni  Ni7  1  0.83430900  0.47986000  0.96312200  1.0
  Ni  Ni8  1  0.68557100  0.99859800  0.27602800  1.0
  Ni  Ni9  1  0.99859800  0.68557100  0.77602800  1.0
  Te  Te10  1  0.67287000  0.65243600  0.70880100  1.0
  Te  Te11  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te12  1  0.00000000  0.00000000  0.50000000  1.0
  Te  Te13  1  0.65243600  0.67287000  0.20880100  1.0
  Te  Te14  1  0.32713000  0.34756400  0.29119900  1.0
  Te  Te15  1  0.34756400  0.32713000  0.79119900  1.0
  O  O16  1  0.91271400  0.61018400  0.63718200  1.0
  O  O17  1  0.24314200  0.93156800  0.56320600  1.0
  O  O18  1  0.42102700  0.74993900  0.31039300  1.0
  O  O19  1  0.92523000  0.92360100  0.17463900  1.0
  O  O20  1  0.06843200  0.75685800  0.93679400  1.0
  O  O21  1  0.07639900  0.07477000  0.32536100  1.0
  O  O22  1  0.59439900  0.59587500  0.05718100  1.0
  O  O23  1  0.90732100  0.22793200  0.58245600  1.0
  O  O24  1  0.09267900  0.77206800  0.41754400  1.0
  O  O25  1  0.23753000  0.27587700  0.14337200  1.0
  O  O26  1  0.42723300  0.75538600  0.79519200  1.0
  O  O27  1  0.76247000  0.72412300  0.85662800  1.0
  O  O28  1  0.75685800  0.06843200  0.43679400  1.0
  O  O29  1  0.55001200  0.91182900  0.61825400  1.0
  O  O30  1  0.24461400  0.57276700  0.70480800  1.0
  O  O31  1  0.40560100  0.40412500  0.94281900  1.0
  O  O32  1  0.57276700  0.24461400  0.20480800  1.0
  O  O33  1  0.08817100  0.44998800  0.88174600  1.0
  O  O34  1  0.25006100  0.57897300  0.18960700  1.0
  O  O35  1  0.75538600  0.42723300  0.29519200  1.0
  O  O36  1  0.61018400  0.91271400  0.13718200  1.0
  O  O37  1  0.44998800  0.08817100  0.38174600  1.0
  O  O38  1  0.77206800  0.09267900  0.91754400  1.0
  O  O39  1  0.59587500  0.59439900  0.55718100  1.0
  O  O40  1  0.57897300  0.25006100  0.68960700  1.0
  O  O41  1  0.92360100  0.92523000  0.67463900  1.0
  O  O42  1  0.27587700  0.23753000  0.64337200  1.0
  O  O43  1  0.40412500  0.40560100  0.44281900  1.0
  O  O44  1  0.93156800  0.24314200  0.06320600  1.0
  O  O45  1  0.91182900  0.55001200  0.11825400  1.0
  O  O46  1  0.08728600  0.38981600  0.36281800  1.0
  O  O47  1  0.07477000  0.07639900  0.82536100  1.0
  O  O48  1  0.22793200  0.90732100  0.08245600  1.0
  O  O49  1  0.72412300  0.76247000  0.35662800  1.0
  O  O50  1  0.74993900  0.42102700  0.81039300  1.0
  O  O51  1  0.38981600  0.08728600  0.86281800  1.0

Get direct link